PubChemLite - 3,5-dicaffeoyl-4-succinoylquinic acid (C29H28O15)

Structural Information

Molecular Formula

SMILES

C1C(CC(C(C1OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)CCC(=O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)(O)C(=O)O

InChI

InChI=1S/C29H28O15/c30-17-5-1-15(11-19(17)32)3-8-24(36)42-21-13-29(41,28(39)40)14-22(27(21)44-26(38)10-7-23(34)35)43-25(37)9-4-16-2-6-18(31)20(33)12-16/h1-6,8-9,11-12,21-22,27,30-33,41H,7,10,13-14H2,(H,34,35)(H,39,40)/b8-3+,9-4+

InChIKey

DNZQDZDGNZZGCU-BQYBEJQRSA-N

Compound name

4-(3-carboxypropanoyloxy)-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxycyclohexane-1-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	617.15008	220.1
[M+Na]+	639.13202	223.4
[M-H]-	615.13552	220.2
[M+NH4]+	634.17662	221.7
[M+K]+	655.10596	212.6
[M+H-H2O]+	599.14006	202.6
[M+HCOO]-	661.14100	223.9
[M+CH3COO]-	675.15665	250.6
[M+Na-2H]-	637.11747	242.7
[M]+	616.14225	233.4
[M]-	616.14335	233.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

617.15008

220.1

[M+Na]+

639.13202

223.4

[M-H]-

615.13552

220.2

[M+NH4]+

634.17662

221.7

[M+K]+

655.10596

212.6

[M+H-H2O]+

599.14006

202.6

[M+HCOO]-

661.14100

223.9

[M+CH3COO]-

675.15665

250.6

[M+Na-2H]-

637.11747

242.7

[M]+

616.14225

233.4

[M]-

616.14335

233.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

3,5-dicaffeoyl-4-succinoylquinic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe